COMPOUND: C16391
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Entry
C16391 Compound
Name
Trinitrotoluene;
2,4,6-Trinitrotoluene
Formula
C7H5N3O6
Exact mass
227.0178
Mol weight
227.1311
Structure
Mol file
KCF file
DB search
Reaction
R08014
R08017
R08042
Pathway
map00633
Nitrotoluene degradation
map01120
Microbial metabolism in diverse environments
Enzyme
1.-.-.-
Other DBs
CAS:
118-96-7
PubChem:
47205689
ChEBI:
46053
PDB-CCD:
TNL
[
PDBj
]
NIKKAJI:
J2.477E
LinkDB
All DBs
KCF data
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ATOM 16
1 C8y C 26.8415 -23.7118
2 C8x C 26.8415 -25.1121
3 C8y C 28.0581 -25.8157
4 C8x C 29.2673 -25.1121
5 C8y C 29.2673 -23.7118
6 C8y C 28.0581 -23.0152
7 C1a C 28.0598 -21.6151
8 N2b N 30.4815 -23.0162 #+
9 N2b N 28.0598 -27.2158 #+
10 O3a O 31.6945 -23.7136
11 O3a O 30.4825 -21.6159 #-
12 O3a O 26.8471 -27.9139
13 O3a O 29.2743 -27.9109 #-
14 N2b N 25.6152 -23.0004 #+
15 O3a O 24.3923 -23.7028
16 O3a O 25.6182 -21.6300 #-
BOND 16
1 6 7 1
2 1 2 2
3 5 8 1
4 2 3 1
5 3 9 1
6 3 4 2
7 8 10 2
8 4 5 1
9 8 11 1
10 5 6 2
11 9 12 2
12 6 1 1
13 9 13 1
14 1 14 1
15 14 15 2
16 14 16 1
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